1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea

C20H27N3O3S2 — CID 55931237

IUPAC1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
SMILESCCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1
InChIInChI=1S/C20H27N3O3S2/c1-2-18(19-7-6-14-27-19)22-20(24)21-15-16-8-10-17(11-9-16)28(25,26)23-12-4-3-5-13-23/h6-11,14,18H,2-5,12-13,15H2,1H3,(H2,21,22,24)
InChIKeyVDBCRHXSTQJPJK-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.87
Rot. Bonds7

About 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea

1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea (PubChem CID 55931237) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea.

Molecular Properties

Compound Name1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
PubChem CID55931237
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
SMILESCCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1
InChIInChI=1S/C20H27N3O3S2/c1-2-18(19-7-6-14-27-19)22-20(24)21-15-16-8-10-17(11-9-16)28(25,26)23-12-4-3-5-13-23/h6-11,14,18H,2-5,12-13,15H2,1H3,(H2,21,22,24)
InChIKeyVDBCRHXSTQJPJK-UHFFFAOYSA-N
XLogP3.87
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-bromophenyl)propyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928340
1-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594
1-(1-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928204
1-(4-fluorophenyl)sulfonyl-N-(1-thiophen-2-ylpropyl)piperidine-4-carboxamide
CID 55907091
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-N'-propan-2-yloxamide
CID 17248838
1-[1-(4-chlorophenyl)ethyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 42928242
(3R)-3-acetamido-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-thiophen-2-ylpropanamide
CID 26062626
N-methyl-2-(4-piperidin-1-ylsulfonylphenyl)-N-(1-thiophen-2-ylethyl)acetamide
CID 55452056
1-[(1-hydroxycyclopentyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
CID 111104096
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
3-(4-piperidin-1-ylsulfonylphenyl)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)propanamide
CID 43006531
2,2-dimethyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 51198880

Frequently Asked Questions

What is the IUPAC name of 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea?
The IUPAC name of 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea (CID 55931237) is 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea.
What is the SMILES notation for 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea?
The canonical SMILES for 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea is CCC(NC(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccs1.
What is the InChIKey of 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea?
The InChIKey is VDBCRHXSTQJPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-2-18(19-7-6-14-27-19)22-20(24)21-15-16-8-10-17(11-9-16)28(25,26)23-12-4-3-5-13-23/h6-11,14,18H,2-5,12-13,15H2,1H3,(H2,21,22,24).
What are the key properties of 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea?
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea has a molecular weight of 421.59 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea is sourced from PubChem (CID 55931237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).